tert-butyl (2S)-2-(2,3-difluorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805498
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)c1c(c(ccc1)F)F
• Canonical SMILES: O=C(N1CCNC[C@@H]1c1cccc(c1F)F)OC(C)(C)C
• InChI: InChI=1S/C15H20F2N2O2/c1-15(2,3)21-14(20)19-8-7-18-9-12(19)10-5-4-6-11(16)13(10)17/h4-6,12,18H,7-9H2,1-3H3/t12-/m1/s1
• InChIKey: WRSIRLAVOSGSQT-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(2,3-difluorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(2,3-difluorophenyl)piperazine-1-carboxylate
• Synonyms: (S)-2-(2,3-DIFLUORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9742093
• LogD (pH = 7.4): 2.4299498
• Log P: 2.6240304
• Molar Refractivity: 75.1595 cm^3
• Polarizability: 28.999226 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%